MolFoundry#
MolFoundry is a Python library for rule-based graph transformation applied to chemistry: build molecules from SMILES / InChI / molfiles, define reaction rules, expand derivation graphs (reaction networks), and run rule-based stochastic simulations.
import molfoundry as mf
water = mf.smiles("O", "water")
print(water.exactMass, water.inchi)
18.010564683056 InChI=1S/H2O/h1H2
Getting started
Install the package and run your first snippets — create molecules and inspect their properties.
API reference
Documentation for every class and function in the molfoundry package, generated
from the source with type hints.
Examples
Full, runnable worked examples.
Guides
Graph rewriting, file formats, and more — the theory behind MolFoundry.